2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene

C34H44N2O2S3 — CID 66993541

IUPAC2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene
SMILESCCCCC(CC)CN1C(=O)C2=C(c3cccs3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.c1ccsc1
InChIInChI=1S/C30H40N2O2S2.C4H4S/c1-5-9-13-21(7-3)19-31-27(23-15-11-17-35-23)25-26(29(31)33)28(24-16-12-18-36-24)32(30(25)34)20-22(8-4)14-10-6-2;1-2-4-5-3-1/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3;1-4H
InChIKeyKYFJLFAFJVVTEU-UHFFFAOYSA-N
MW608.94 g/mol
LogP9.80
Rot. Bonds14

About 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene

2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene (PubChem CID 66993541) has the molecular formula C34H44N2O2S3 and a molecular weight of 608.94 g/mol. Its IUPAC name is 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene.

Molecular Properties

Compound Name2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene
PubChem CID66993541
Molecular FormulaC34H44N2O2S3
Molecular Weight608.94 g/mol
Exact Mass608.26
IUPAC Name2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene
SMILESCCCCC(CC)CN1C(=O)C2=C(c3cccs3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.c1ccsc1
InChIInChI=1S/C30H40N2O2S2.C4H4S/c1-5-9-13-21(7-3)19-31-27(23-15-11-17-35-23)25-26(29(31)33)28(24-16-12-18-36-24)32(30(25)34)20-22(8-4)14-10-6-2;1-2-4-5-3-1/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3;1-4H
InChIKeyKYFJLFAFJVVTEU-UHFFFAOYSA-N
XLogP9.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene?
The IUPAC name of 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene (CID 66993541) is 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene.
What is the SMILES notation for 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene?
The canonical SMILES for 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene is CCCCC(CC)CN1C(=O)C2=C(c3cccs3)N(CC(CC)CCCC)C(=O)C2=C1c1cccs1.c1ccsc1.
What is the InChIKey of 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene?
The InChIKey is KYFJLFAFJVVTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2S2.C4H4S/c1-5-9-13-21(7-3)19-31-27(23-15-11-17-35-23)25-26(29(31)33)28(24-16-12-18-36-24)32(30(25)34)20-22(8-4)14-10-6-2;1-2-4-5-3-1/h11-12,15-18,21-22H,5-10,13-14,19-20H2,1-4H3;1-4H.
What are the key properties of 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene?
2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene has a molecular weight of 608.94 g/mol, XLogP of 9.80, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-ethylhexyl)-1,4-dithiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione;thiophene is sourced from PubChem (CID 66993541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).